Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79606/Gau-31404.inp" -scrdir="/home/scan-user-1/run/79606/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31405. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5398590.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- NH3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09687 -0.43918 0.84321 H -1.09677 0.94989 -0.04133 H -1.09676 -0.51069 -0.80198 H 1.24186 0.54114 -1.03844 H 1.24174 0.62878 0.98788 H 1.24175 -1.16992 0.05061 N -0.73127 0.00001 0. B 0.93678 -0.00001 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096868 -0.439184 0.843211 2 1 0 -1.096772 0.949887 -0.041327 3 1 0 -1.096759 -0.510692 -0.801982 4 1 0 1.241864 0.541136 -1.038440 5 1 0 1.241742 0.628784 0.987880 6 1 0 1.241752 -1.169923 0.050610 7 7 0 -0.731268 0.000006 0.000000 8 5 0 0.936783 -0.000010 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646746 1.646781 0.000000 4 H 3.157737 2.574982 2.575153 0.000000 5 H 2.574992 2.575077 3.157625 2.028215 0.000000 6 H 2.575139 3.157648 2.574904 2.028239 2.028256 7 N 1.018605 1.018614 1.018612 2.294434 2.294349 8 B 2.244905 2.244852 2.244834 1.210079 1.210070 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096868 0.433968 -0.845907 2 1 0 -1.096772 -0.949613 0.047194 3 1 0 -1.096759 0.515636 0.798813 4 1 0 1.241864 -0.534712 1.041763 5 1 0 1.241742 -0.634874 -0.983977 6 1 0 1.241752 1.169588 -0.057835 7 7 0 -0.731268 -0.000006 0.000000 8 5 0 0.936783 0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667594 17.4992912 17.4991826 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4347199036 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246900023 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.65D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.42D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.31D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44146 1.54899 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76069 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27028 2.29434 Alpha virt. eigenvalues -- 2.44305 2.44309 2.44800 2.69147 2.69149 Alpha virt. eigenvalues -- 2.72445 2.90638 2.90641 3.04012 3.16336 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418967 -0.021356 -0.021359 0.003399 -0.001440 -0.001438 2 H -0.021356 0.418964 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021359 -0.021355 0.418973 -0.001438 0.003400 -0.001440 4 H 0.003399 -0.001440 -0.001438 0.766720 -0.020041 -0.020040 5 H -0.001440 -0.001438 0.003400 -0.020041 0.766723 -0.020033 6 H -0.001438 0.003400 -0.001440 -0.020040 -0.020033 0.766732 7 N 0.338485 0.338483 0.338480 -0.027538 -0.027547 -0.027546 8 B -0.017533 -0.017536 -0.017538 0.417337 0.417339 0.417334 7 8 1 H 0.338485 -0.017533 2 H 0.338483 -0.017536 3 H 0.338480 -0.017538 4 H -0.027538 0.417337 5 H -0.027547 0.417339 6 H -0.027546 0.417334 7 N 6.475920 0.182855 8 B 0.182855 3.582086 Mulliken charges: 1 1 H 0.302276 2 H 0.302279 3 H 0.302277 4 H -0.116960 5 H -0.116964 6 H -0.116970 7 N -0.591592 8 B 0.035654 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315240 8 B -0.315240 APT charges: 1 1 H 0.180590 2 H 0.180590 3 H 0.180587 4 H -0.235407 5 H -0.235399 6 H -0.235406 7 N -0.363322 8 B 0.527768 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178445 8 B -0.178445 Electronic spatial extent (au): = 117.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= 0.0000 Z= 0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5751 ZZ= -15.5753 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1776 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3945 YYY= -1.5746 ZZZ= -0.2353 XYY= -8.1091 XXY= 0.0001 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5743 YYZ= 0.2359 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7251 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0002 XXXZ= 0.0004 YYYX= 0.7755 YYYZ= -0.0001 ZZZX= 0.1167 ZZZY= 0.0000 XXYY= -23.5239 XXZZ= -23.5238 YYZZ= -11.4324 XXYZ= -0.0003 YYXZ= -0.1166 ZZXY= -0.7756 N-N= 4.043471990364D+01 E-N=-2.729558819646D+02 KE= 8.236626641705D+01 Exact polarizability: 22.954 0.000 24.111 0.001 0.000 24.111 Approx polarizability: 26.343 -0.001 31.245 0.001 0.000 31.244 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0006 0.0005 18.9885 23.6408 42.9617 Low frequencies --- 266.5827 632.3776 639.4313 Diagonal vibrational polarizability: 5.0200349 2.5462542 2.5468853 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.5796 632.3775 639.4312 Red. masses -- 1.0078 4.9937 1.0452 Frc consts -- 0.0422 1.1766 0.2518 IR Inten -- 0.0000 13.9860 3.5508 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.40 -0.20 0.36 0.00 0.00 0.56 0.13 -0.12 2 1 0.00 0.02 0.45 0.37 -0.01 0.00 -0.42 0.12 -0.15 3 1 0.00 0.38 -0.24 0.35 0.00 0.00 -0.14 0.15 -0.15 4 1 0.00 -0.32 -0.17 -0.29 0.01 -0.03 0.44 0.09 -0.07 5 1 0.00 0.31 -0.20 -0.29 0.02 0.03 -0.11 0.11 -0.10 6 1 0.00 0.02 0.36 -0.28 -0.03 0.00 -0.33 0.07 -0.11 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.03 0.03 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.02 0.02 4 5 6 A A A Frequencies -- 640.3362 1069.1840 1069.6546 Red. masses -- 1.0453 1.3346 1.3347 Frc consts -- 0.2525 0.8989 0.8998 IR Inten -- 3.5486 40.5184 40.5382 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.16 0.14 -0.45 -0.03 0.06 0.01 0.11 0.06 2 1 -0.41 0.13 0.15 0.21 -0.03 0.11 -0.39 0.06 0.06 3 1 0.57 0.14 0.11 0.23 -0.07 0.09 0.38 0.09 0.01 4 1 -0.13 0.12 0.09 0.63 0.01 -0.04 -0.02 -0.15 -0.08 5 1 0.44 0.09 0.07 -0.33 0.11 -0.09 -0.53 -0.09 0.02 6 1 -0.32 0.08 0.11 -0.30 0.01 -0.15 0.55 -0.04 -0.08 7 7 0.00 -0.03 -0.03 0.00 0.05 -0.09 0.00 -0.09 -0.05 8 5 0.00 -0.02 -0.02 0.00 -0.06 0.12 0.00 0.12 0.06 7 8 9 A A A Frequencies -- 1196.7755 1203.6371 1203.9300 Red. masses -- 1.1452 1.0607 1.0610 Frc consts -- 0.9664 0.9054 0.9061 IR Inten -- 108.7687 3.4759 3.6602 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.00 2 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 4 1 0.55 0.07 -0.17 0.12 0.63 0.26 -0.23 0.23 0.25 5 1 0.55 0.07 0.16 -0.28 -0.02 -0.15 0.05 0.64 -0.39 6 1 0.54 -0.17 0.02 0.17 -0.05 0.62 0.25 -0.14 -0.42 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 8 5 -0.11 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.06 0.04 10 11 12 A A A Frequencies -- 1329.8647 1676.4254 1676.4858 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2288 1.7478 1.7479 IR Inten -- 113.6766 27.5416 27.5501 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.10 -0.19 0.02 0.67 0.33 0.28 0.02 -0.16 2 1 0.53 -0.21 0.01 0.24 -0.10 0.43 -0.16 0.11 0.61 3 1 0.53 0.11 0.18 -0.26 0.20 -0.29 -0.12 -0.60 0.31 4 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 7 7 -0.11 0.00 0.00 0.00 -0.05 -0.03 0.00 0.03 -0.05 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2470.2102 2530.1526 2530.2462 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6736 4.2154 4.2156 IR Inten -- 67.2540 231.3604 231.3365 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 0.15 -0.25 0.50 0.21 -0.36 0.69 -0.03 0.04 -0.11 5 1 0.15 -0.30 -0.47 -0.13 0.28 0.41 -0.17 0.32 0.52 6 1 0.15 0.56 -0.03 -0.08 -0.28 0.00 0.20 0.73 -0.04 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.04 0.00 0.00 0.00 0.03 -0.10 0.00 -0.10 -0.03 16 17 18 A A A Frequencies -- 3462.4411 3579.2668 3579.3186 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2542 8.2431 8.2435 IR Inten -- 2.5098 27.9259 27.9237 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.25 0.49 -0.08 0.09 -0.21 0.27 -0.34 0.65 2 1 0.18 0.55 -0.03 0.28 0.74 -0.04 -0.06 -0.17 -0.01 3 1 0.18 -0.30 -0.46 -0.19 0.27 0.44 -0.21 0.31 0.47 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 7 -0.04 0.00 0.00 0.00 -0.08 -0.01 0.00 0.01 -0.08 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56541 103.13225 103.13289 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52584 0.83983 0.83983 Rotational constants (GHZ): 73.46676 17.49929 17.49918 Zero-point vibrational energy 183963.6 (Joules/Mol) 43.96836 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.55 909.85 920.00 921.30 1538.32 (Kelvin) 1538.99 1721.89 1731.76 1732.18 1913.38 2412.00 2412.09 3554.08 3640.32 3640.46 4981.67 5149.76 5149.83 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073907 Thermal correction to Enthalpy= 0.074851 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150783 Sum of electronic and thermal Enthalpies= -83.149839 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.002 59.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.040 3.088 Vibration 1 0.672 1.734 1.618 Q Log10(Q) Ln(Q) Total Bot 0.378514D-21 -21.421918 -49.325788 Total V=0 0.641324D+11 10.807077 24.884215 Vib (Bot) 0.961468D-32 -32.017065 -73.722017 Vib (Bot) 1 0.726225D+00 -0.138929 -0.319895 Vib (V=0) 0.162903D+01 0.211930 0.487986 Vib (V=0) 1 0.138170D+01 0.140415 0.323318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578634D+04 3.762404 8.663256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061730 0.000045292 -0.000091426 2 1 0.000066341 -0.000111914 0.000006761 3 1 0.000051398 0.000062295 0.000087143 4 1 -0.000058466 -0.000057727 0.000114905 5 1 -0.000043716 -0.000066829 -0.000101727 6 1 -0.000051552 0.000126704 0.000000636 7 7 -0.000085368 0.000012968 -0.000009180 8 5 0.000059634 -0.000010789 -0.000007111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126704 RMS 0.000068302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00271 0.01760 0.01765 0.04248 0.05835 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14024 Eigenvalues --- 0.14028 0.19818 0.30434 0.50802 0.50806 Eigenvalues --- 0.61179 0.94690 0.94695 Angle between quadratic step and forces= 61.67 degrees. Linear search not attempted -- first point. TrRot= 0.000003 -0.000012 -0.000012 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07278 0.00006 0.00000 0.00068 0.00068 -2.07210 Y1 -0.82994 0.00005 0.00000 -0.00068 -0.00069 -0.83063 Z1 1.59344 -0.00009 0.00000 -0.00053 -0.00055 1.59289 X2 -2.07260 0.00007 0.00000 0.00079 0.00080 -2.07180 Y2 1.79503 -0.00011 0.00000 -0.00010 -0.00011 1.79491 Z2 -0.07810 0.00001 0.00000 0.00085 0.00083 -0.07727 X3 -2.07257 0.00005 0.00000 0.00043 0.00044 -2.07214 Y3 -0.96507 0.00006 0.00000 0.00085 0.00084 -0.96423 Z3 -1.51553 0.00009 0.00000 -0.00035 -0.00037 -1.51589 X4 2.34678 -0.00006 0.00000 -0.00076 -0.00075 2.34603 Y4 1.02260 -0.00006 0.00000 -0.00077 -0.00078 1.02182 Z4 -1.96237 0.00011 0.00000 0.00017 0.00016 -1.96221 X5 2.34655 -0.00004 0.00000 -0.00062 -0.00062 2.34593 Y5 1.18823 -0.00007 0.00000 0.00031 0.00030 1.18853 Z5 1.86682 -0.00010 0.00000 -0.00078 -0.00079 1.86604 X6 2.34657 -0.00005 0.00000 -0.00050 -0.00049 2.34608 Y6 -2.21083 0.00013 0.00000 0.00055 0.00054 -2.21029 Z6 0.09564 0.00000 0.00000 0.00080 0.00079 0.09643 X7 -1.38190 -0.00009 0.00000 0.00023 0.00024 -1.38166 Y7 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00003 Z7 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00007 X8 1.77026 0.00006 0.00000 -0.00029 -0.00029 1.76997 Y8 -0.00002 -0.00001 0.00000 -0.00004 -0.00005 -0.00007 Z8 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-2.131402D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 9 16:56:41 2013.